6-(2,5-dioxopyrrolidin-1-yl)hexyl but-2-enoate

C14H21NO4 — CID 174712595

IUPAC6-(2,5-dioxopyrrolidin-1-yl)hexyl but-2-enoate
SMILESCC=CC(=O)OCCCCCCN1C(=O)CCC1=O
InChIInChI=1S/C14H21NO4/c1-2-7-14(18)19-11-6-4-3-5-10-15-12(16)8-9-13(15)17/h2,7H,3-6,8-11H2,1H3
InChIKeyIKJZBSLBQPHCQN-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.82
Rot. Bonds8

About 6-(2,5-dioxopyrrolidin-1-yl)hexyl but-2-enoate

6-(2,5-dioxopyrrolidin-1-yl)hexyl but-2-enoate (PubChem CID 174712595) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrolidin-1-yl)hexyl but-2-enoate.

Molecular Properties

Compound Name6-(2,5-dioxopyrrolidin-1-yl)hexyl but-2-enoate
PubChem CID174712595
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name6-(2,5-dioxopyrrolidin-1-yl)hexyl but-2-enoate
SMILESCC=CC(=O)OCCCCCCN1C(=O)CCC1=O
InChIInChI=1S/C14H21NO4/c1-2-7-14(18)19-11-6-4-3-5-10-15-12(16)8-9-13(15)17/h2,7H,3-6,8-11H2,1H3
InChIKeyIKJZBSLBQPHCQN-UHFFFAOYSA-N
XLogP1.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-(2,5-dioxopyrrolidin-1-yl)hexyl but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrolidin-1-yl)hexyl but-2-enoate?
The IUPAC name of 6-(2,5-dioxopyrrolidin-1-yl)hexyl but-2-enoate (CID 174712595) is 6-(2,5-dioxopyrrolidin-1-yl)hexyl but-2-enoate.
What is the SMILES notation for 6-(2,5-dioxopyrrolidin-1-yl)hexyl but-2-enoate?
The canonical SMILES for 6-(2,5-dioxopyrrolidin-1-yl)hexyl but-2-enoate is CC=CC(=O)OCCCCCCN1C(=O)CCC1=O.
What is the InChIKey of 6-(2,5-dioxopyrrolidin-1-yl)hexyl but-2-enoate?
The InChIKey is IKJZBSLBQPHCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-2-7-14(18)19-11-6-4-3-5-10-15-12(16)8-9-13(15)17/h2,7H,3-6,8-11H2,1H3.
What are the key properties of 6-(2,5-dioxopyrrolidin-1-yl)hexyl but-2-enoate?
6-(2,5-dioxopyrrolidin-1-yl)hexyl but-2-enoate has a molecular weight of 267.32 g/mol, XLogP of 1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrolidin-1-yl)hexyl but-2-enoate is sourced from PubChem (CID 174712595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).